LAMMPS (18 Feb 2013)
# GayBerne ellipsoids in LJ background fluid

units	     lj
atom_style   ellipsoid
dimension    2

lattice	     sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region	     box block 0 20 0 20 -0.5 0.5
create_box   2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
  2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 400 atoms

set	     group all type/fraction 2 0.1 95392
  45 settings made for type/fraction
set 	     type 1 mass 1.0
  355 settings made for mass
set 	     type 2 mass 1.5
  45 settings made for mass
set 	     type 1 shape 1 1 1
  355 settings made for shape
set 	     type 2 shape 3 1 1
  45 settings made for shape
set	     group all quat/random 18238
  400 settings made for quat/random

compute	     rot all temp/asphere
group	     spheroid type 1
355 atoms in group spheroid
variable     dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357

velocity     all create 2.4 87287 loop geom

pair_style   gayberne 1.0 3.0 1.0 4.0
pair_coeff   1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff   1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff   2 2 1.0 1.0 1 1 0.2 0 0 0

neighbor     0.8 bin

thermo_style custom step c_rot epair etotal press vol
thermo	     100

timestep     0.002

compute	     q all property/atom quatw quati quatj quatk

dump	     1 all custom 100 dump.ellipse.gayberne 	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

#dump	     1 all image 100 image.*.jpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  1 pad 4 adiam 1 1.0 adiam 2 2.0

fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 	       mtk no pchain 0 tchain 1
fix	     2 all enforce2d

compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357

# equilibrate to shrink box around dilute system

run	     2000
Memory usage per processor = 3.8645 Mbytes
Step rot E_pair TotEng Press Volume 
       0    2.2718861            0        2.394      0.04788        20000 
     100    1.7443002            0    1.8380563   0.03576216    20558.672 
     200    2.2770454            0    2.3994366  0.046545139    20620.298 
     300    1.8573283            0    1.9571597   0.04240689    18460.771 
     400    2.1709963 -0.00050890768    2.2871782  0.066789189    13689.461 
     500     1.987484 -0.043660052    2.0342913  0.099199049    8475.4405 
     600     2.088535  -0.24318266    1.8270941   0.22391583    4674.8592 
     700    2.2604089  -0.73325761     1.481207   0.57184109     2507.095 
     800    1.8731398   -1.6161576   0.22080738    1.3049285    1420.4278 
     900    2.1404423   -3.0146759  -0.84039269    3.3566833    922.07169 
    1000    1.5927835   -4.5754144   -2.9697785    2.5493591    743.19289 
    1100    1.8380043   -4.8820159   -3.0604394    2.2950846      708.014 
    1200      2.05516   -4.5701279   -2.4718822     1.466469    753.52878 
    1300    2.0000364   -4.0755503    -2.031995   0.35675413    842.14053 
    1400    2.1055032   -3.7342781   -1.6632699   0.58193577    925.51606 
    1500    1.9241806    -3.582658    -1.639377   0.24973032    1006.7339 
    1600     2.125676   -3.4733166   -1.3572836   0.72069214    1061.1355 
    1700    1.8811354   -3.2933821   -1.4183258   0.59272021    1119.2646 
    1800    2.1014782   -3.1254259   -1.0248797    0.9525477    1162.1817 
    1900    1.8977855   -3.1905908   -1.2727444    0.7315737    1191.4876 
    2000    2.0794708   -3.2531471   -1.2230906   0.49491309    1187.4615 
Loop time of 0.266395 on 4 procs for 2000 steps with 400 atoms

Pair  time (%) = 0.128512 (48.2411)
Neigh time (%) = 0.00328618 (1.23358)
Comm  time (%) = 0.043604 (16.3682)
Outpt time (%) = 0.0182753 (6.86024)
Other time (%) = 0.0727174 (27.2969)

Nlocal:    100 ave 113 max 79 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost:    139.75 ave 151 max 132 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    717 ave 880 max 487 min
Histogram: 1 0 0 0 0 1 0 1 0 1

Total # of neighbors = 2868
Ave neighs/atom = 7.17
Neighbor list builds = 138
Dangerous builds = 80

# run dynamics on dense system

unfix	     1
fix	     1 all nve/asphere

run	     2000
Memory usage per processor = 3.8665 Mbytes
Step rot E_pair TotEng Press Volume 
    2000    2.0794708   -3.2531471   -1.2230906   0.49491309    1187.4615 
    2100    2.0350673   -3.2084761   -1.1823685   0.33981993    1187.4615 
    2200    1.9674878   -3.1385619   -1.1467435    1.1720132    1187.4615 
    2300    2.0160349    -3.191283   -1.1652127   0.98222388    1187.4615 
    2400    2.1323062   -3.3152814   -1.1669961   0.76099822    1187.4615 
    2500    2.0866909   -3.2692048   -1.1766063   0.67971376    1187.4615 
    2600     2.098286   -3.2774469   -1.1869922   0.90453433    1187.4615 
    2700    2.0482737   -3.2229412   -1.1928882   0.69426669    1187.4615 
    2800    1.9676254   -3.1400305   -1.1685788   0.75785389    1187.4615 
    2900    2.0421207   -3.2182098   -1.1866861   0.79382733    1187.4615 
    3000    2.1074356   -3.2870234   -1.2012809   0.18867661    1187.4615 
    3100    2.0466079   -3.2226774   -1.1821925    0.7048821    1187.4615 
    3200    2.1158976   -3.2976855   -1.1589624    0.5209376    1187.4615 
    3300    2.1508115   -3.3368934   -1.1793489   0.45871464    1187.4615 
    3400    2.1046063   -3.2881336   -1.1615171   0.71895972    1187.4615 
    3500     2.066052   -3.2475413   -1.1359344   0.77760912    1187.4615 
    3600    2.0042504   -3.1791312   -1.1647191   0.50555439    1187.4615 
    3700    1.9888544   -3.1596354   -1.1679759    0.4059197    1187.4615 
    3800    1.9919683   -3.1636959   -1.1860197   0.70259722    1187.4615 
    3900     2.056542   -3.2325648   -1.1700712   0.43059703    1187.4615 
    4000    1.9958145   -3.1666798   -1.2556316   0.87469089    1187.4615 
Loop time of 0.286178 on 4 procs for 2000 steps with 400 atoms

Pair  time (%) = 0.157163 (54.9177)
Neigh time (%) = 0.00151408 (0.529068)
Comm  time (%) = 0.0698599 (24.4113)
Outpt time (%) = 0.0182382 (6.37301)
Other time (%) = 0.0394036 (13.7689)

Nlocal:    100 ave 118 max 69 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:    139 ave 156 max 130 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs:    729.75 ave 951 max 409 min
Histogram: 1 0 0 0 0 1 0 0 1 1

Total # of neighbors = 2919
Ave neighs/atom = 7.2975
Neighbor list builds = 47
Dangerous builds = 0
